lithium;tert-butyl (2S)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;ethyl (1R)-1-amino-2-ethenylcyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;hydrogen peroxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride

C102H169ClLiN11O29 — CID 160820798

About lithium;tert-butyl (2S)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;ethyl (1R)-1-amino-2-ethenylcyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;hydrogen peroxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride

lithium;tert-butyl (2S)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;ethyl (1R)-1-amino-2-ethenylcyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;hydrogen peroxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride (PubChem CID 160820798) has the molecular formula C102H169ClLiN11O29 and a molecular weight of 2055.92 g/mol. Its IUPAC name is lithium;tert-butyl (2S)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;ethyl (1R)-1-amino-2-ethenylcyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;hydrogen peroxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: lithium;tert-butyl (2S)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;ethyl (1R)-1-amino-2-ethenylcyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;hydrogen peroxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride
• PubChem CID: 160820798
• Molecular Formula: C102H169ClLiN11O29
• Molecular Weight: 2055.92 g/mol
• Exact Mass: 2054.19
• IUPAC Name: lithium;tert-butyl (2S)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;ethyl (1R)-1-amino-2-ethenylcyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;hydrogen peroxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride
• SMILES: C=CC1C[C@]1(N)C(=O)OCC.C=CC1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)OCC.C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N2.Cl.OO.[H-].[Li+]
• InChI: InChI=1S/C27H43N3O6.C25H39N3O6.C18H28N2O5.C14H25NO4.C10H17NO4.C8H13NO2.ClH.Li.H2O2.H/c1-7-10-11-12-13-15-20(28-25(34)36-26(4,5)6)23(32)30-17-14-16-21(30)22(31)29-27(18-19(27)8-2)24(33)35-9-3;1-5-33-22(31)25-16-17(25)12-9-7-6-8-10-13-18(26-23(32)34-24(2,3)4)21(30)28-15-11-14-19(28)20(29)27-25;1-6-12-11-18(12,15(22)24-7-2)19-14(21)13-9-8-10-20(13)16(23)25-17(3,4)5;1-5-6-7-8-9-10-11(12(16)17)15-13(18)19-14(2,3)4;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;1-3-6-5-8(6,9)7(10)11-4-2;;;1-2;/h7-8,19-21H,1-2,9-18H2,3-6H3,(H,28,34)(H,29,31);9,12,17-19H,5-8,10-11,13-16H2,1-4H3,(H,26,32)(H,27,29);6,12-13H,1,7-11H2,2-5H3,(H,19,21);5,11H,1,6-10H2,2-4H3,(H,15,18)(H,16,17);7H,4-6H2,1-3H3,(H,12,13);3,6H,1,4-5,9H2,2H3;1H;;1-2H;/q;;;;;;;+1;;-1/b;12-9-;;;;;;;;/t19-,20+,21+,27-;17-,18+,19+,25-;12?,13-,18+;11-;7-;6?,8-;;;;/m110001..../s1
• InChIKey: VRJFBBINUPKEON-HTDYSNSCSA-N
• XLogP: 11.05
• TPSA: 548.27 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 33
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2055.92
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl (2S)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;ethyl (1R)-1-amino-2-ethenylcyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;hydrogen peroxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride?

The IUPAC name of lithium;tert-butyl (2S)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;ethyl (1R)-1-amino-2-ethenylcyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;hydrogen peroxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride (CID 160820798) is lithium;tert-butyl (2S)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;ethyl (1R)-1-amino-2-ethenylcyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;hydrogen peroxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride.

What is the SMILES notation for lithium;tert-butyl (2S)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;ethyl (1R)-1-amino-2-ethenylcyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;hydrogen peroxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride?

The canonical SMILES for lithium;tert-butyl (2S)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;ethyl (1R)-1-amino-2-ethenylcyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;hydrogen peroxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride is C=CC1C[C@]1(N)C(=O)OCC.C=CC1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)OCC.C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N2.Cl.OO.[H-].[Li+].

What is the InChIKey of lithium;tert-butyl (2S)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;ethyl (1R)-1-amino-2-ethenylcyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;hydrogen peroxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride?

The InChIKey is VRJFBBINUPKEON-HTDYSNSCSA-N. The full InChI is InChI=1S/C27H43N3O6.C25H39N3O6.C18H28N2O5.C14H25NO4.C10H17NO4.C8H13NO2.ClH.Li.H2O2.H/c1-7-10-11-12-13-15-20(28-25(34)36-26(4,5)6)23(32)30-17-14-16-21(30)22(31)29-27(18-19(27)8-2)24(33)35-9-3;1-5-33-22(31)25-16-17(25)12-9-7-6-8-10-13-18(26-23(32)34-24(2,3)4)21(30)28-15-11-14-19(28)20(29)27-25;1-6-12-11-18(12,15(22)24-7-2)19-14(21)13-9-8-10-20(13)16(23)25-17(3,4)5;1-5-6-7-8-9-10-11(12(16)17)15-13(18)19-14(2,3)4;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;1-3-6-5-8(6,9)7(10)11-4-2;;;1-2;/h7-8,19-21H,1-2,9-18H2,3-6H3,(H,28,34)(H,29,31);9,12,17-19H,5-8,10-11,13-16H2,1-4H3,(H,26,32)(H,27,29);6,12-13H,1,7-11H2,2-5H3,(H,19,21);5,11H,1,6-10H2,2-4H3,(H,15,18)(H,16,17);7H,4-6H2,1-3H3,(H,12,13);3,6H,1,4-5,9H2,2H3;1H;;1-2H;/q;;;;;;;+1;;-1/b;12-9-;;;;;;;;/t19-,20+,21+,27-;17-,18+,19+,25-;12?,13-,18+;11-;7-;6?,8-;;;;/m110001..../s1.

What are the key properties of lithium;tert-butyl (2S)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;ethyl (1R)-1-amino-2-ethenylcyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;hydrogen peroxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride?

lithium;tert-butyl (2S)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;ethyl (1R)-1-amino-2-ethenylcyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;hydrogen peroxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride has a molecular weight of 2055.92 g/mol, XLogP of 11.05, 33 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl (2S)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;ethyl (1R)-1-amino-2-ethenylcyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;hydrogen peroxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride is sourced from PubChem (CID 160820798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).